N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 387089
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1occc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C21H28N2O3/c1-22(21(24)20-4-3-15-26-20)16-18-10-13-23(14-11-18)12-9-17-5-7-19(25-2)8-6-17/h3-8,15,18H,9-14,16H2,1-2H3
• InChIKey: QALTVPKYLVDVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.55953467
• LogD (pH = 7.4): 1.0005611
• Log P: 2.6743548
• 摩尔折射率: 103.4206 cm^3
• 极化性: 39.4367 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.83
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6